NPs Basic Information
|
Name |
5-Hydroxy-4-oxo-2-(2-oxopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl acetate
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
[(1S,2R)-5-hydroxy-4-oxo-2-(2-oxopropyl)-2,3-dihydro-1H-naphthalen-1-yl] acetate
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|
| SMILES |
CC(=O)C[C@@H]1CC(=O)C2=C([C@H]1OC(=O)C)C=CC=C2O
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|
| InChI |
InChI=1S/C15H16O5/c1-8(16)6-10-7-13(19)14-11(4-3-5-12(14)18)15(10)20-9(2)17/h3-5,10,15,18H,6-7H2,1-2H3/t10-,15+/m1/s1
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|
| InChIKey |
TWPGXUHCCFOPSU-BMIGLBTASA-N
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|
| Synonyms |
5-hydroxy-4-oxo-2-(2-oxopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl acetate
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|
| CAS | NA | |
| PubChem CID | 146682564 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 276.28 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.858 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.665 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.923 | Plasma Protein Binding (PPB): | 65.02% |
| Volume Distribution (VD): | 0.497 | Fu: | 50.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.269 | CYP1A2-substrate: | 0.139 |
| CYP2C19-inhibitor: | 0.42 | CYP2C19-substrate: | 0.175 |
| CYP2C9-inhibitor: | 0.539 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.149 | CYP2D6-substrate: | 0.273 |
| CYP3A4-inhibitor: | 0.453 | CYP3A4-substrate: | 0.247 |
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ADMET: Excretion
| Clearance (CL): | 3.635 | Half-life (T1/2): | 0.677 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.395 |
| Drug-inuced Liver Injury (DILI): | 0.761 | AMES Toxicity: | 0.252 |
| Rat Oral Acute Toxicity: | 0.179 | Maximum Recommended Daily Dose: | 0.147 |
| Skin Sensitization: | 0.144 | Carcinogencity: | 0.884 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.488 |
| Respiratory Toxicity: | 0.186 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC006045 |  |
0.479 | D0GY5Z |  |
0.271 | ||
| ENC006044 |  |
0.457 | D0N1FS |  |
0.270 | ||
| ENC002871 |  |
0.443 | D0S0LZ |  |
0.266 | ||
| ENC002593 |  |
0.438 | D0T6WT |  |
0.262 | ||
| ENC005067 |  |
0.438 | D01PLN |  |
0.260 | ||
| ENC003267 |  |
0.438 | D07WZH |  |
0.260 | ||
| ENC004790 |  |
0.438 | D08NQZ |  |
0.255 | ||
| ENC005843 |  |
0.438 | D06TQZ |  |
0.253 | ||
| ENC005190 |  |
0.420 | D0OB1J |  |
0.250 | ||
| ENC005780 |  |
0.395 | D0WN0U |  |
0.247 | ||